[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid

C12H11FN2O2S — CID 68926726

IUPAC[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)cs1)C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-15(12(16)17)6-9-5-8(7-18-9)10-3-2-4-14-11(10)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyPUWCXINHZOWVOA-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.06
Rot. Bonds3

About [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid

[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68926726) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68926726
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)cs1)C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-15(12(16)17)6-9-5-8(7-18-9)10-3-2-4-14-11(10)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyPUWCXINHZOWVOA-UHFFFAOYSA-N
XLogP3.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid (CID 68926726) is [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cccnc2F)cs1)C(=O)O.
What is the InChIKey of [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is PUWCXINHZOWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15(12(16)17)6-9-5-8(7-18-9)10-3-2-4-14-11(10)13/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 266.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68926726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).